5-Bromo-2-fluorobenzonitrile

The Benzonitrile,5-bromo-2-fluoro- with the CAS number 179897-89-3 is also called 2-Fluoro-5-bromobenzonitrile. Both the systematic name and IUPAC name are 5-bromo-2-fluorobenzonitrile. Its molecular formula is C₇H₃NBrF. This chemical belongs to the following product categories: (1)Fluorobenzene; (2)Aromatic Nitriles; (3)Miscellaneous; (4)Bromine Compounds; (5)Fluorine Compounds; (6)Nitriles; (7)C6 to C7; (8)Cyanides/Nitriles; (9)Nitrogen Compounds.

The properties of the Benzonitrile,5-bromo-2-fluoro- are: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 1.92; (5)ACD/BCF (pH 5.5): 17.08; (6)ACD/BCF (pH 7.4): 17.08; (7)ACD/KOC (pH 5.5): 265.34; (8)ACD/KOC (pH 7.4): 265.34; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 39.15 cm³; (15)Molar Volume: 118 cm³; (16)Polarizability: 15.52×10^-24cm³; (17)Surface Tension: 48.4 dyne/cm; (18)Enthalpy of Vaporization: 45.68 kJ/mol; (19)Vapour Pressure: 0.114 mmHg at 25°C.

Uses: This chemical can react with carbon monoxide to prepare 3-cyano-4-fluorobenzoic acid. This reaction needs reagent dppf, KOAc, catalyst Pd(OAc)₂ and solvent dimethylsulfoxide. The yield is 52%.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should  not breathe dust. Then you should wear suitable protective clothing, gloves and eye/face protection. Finally in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(C#N)cc(Br)cc1
(2)InChI: InChI=1/C7H3BrFN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
(3)InChIKey: GYCNHFWRPJXTSB-UHFFFAOYAM